10885
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.2985    1.1532    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.8013   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.0438    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.8556   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.2862    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.1996   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.6909    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -0.2798    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    0.2304   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.4071   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    0.6147    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    1.8168   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.3486   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -1.8810    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -1.8874   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.1484    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.7459    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.7491   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -0.7838   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    0.7674    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.6825    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -1.2691    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    0.0861    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -0.9465   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.5762   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.9675   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10885

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
21
61
15
33
31
57
56
49
40
52
3
28
20
59
46
37
24
2
13
17
34
25
41
60
19
26
27
35
50
12
48
29
14
58
32
16
8
6
54
36
51
44
55
4
47
9
23
18
30
45
42
22
11
38
10
7
39
43
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002A8500000015

>  <PUBCHEM_MMFF94_ENERGY>
10.0532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200429187144433713
11062470 55 15285359522114622414
12932764 1 18343579629417188617
14325111 11 17918278636130655537
14993402 34 18341892999970458367
177051 138 17917990602944644807
190213 19 18410014342565505834
20201158 50 17530966869201042946
20645477 70 17749943363121899859
20651381 32 17967526870219523101
21293036 1 17894917338708956638
22485316 2 17167858677614093586
23235685 24 18040716982941037954
23402539 116 15051728664964556337
29004967 10 17603590711922493016
3248919 1 17458067053514347233
57812782 119 15051733075310166509

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.15
1.09
0.92
0.41
0.08
-0.03
0.94
-0.67
-0.35
0.09
0.38
0.05
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.932

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
